Theoretical Insights into the Carrier Mobility Anisotropy of Organic–Inorganic Perovskite ABI3 (A = CH3NH3 and HC(NH2)2; B = Pb and Sn)

• Published in: Journal of physical chemistry. C 2021-10, Vol.125 (41), p.22446-22456
• Main Authors: Meng, Guanghao, Hao, Ce, Ji, Min, Shi, Yantao
• Format: Article
• Language: English
• Subjects: C: Energy Conversion and Storage
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/acs.jpcc.1c06086

High mobility, which is closely relevant to crystal structures, is one of the predominant advantages of organic–inorganic halide perovskites. However, the carrier mobility anisotropies for photoelectric materials HC­(NH2)2SnI3, HC­(NH2)2PbI3, and CH3NH3SnI3 parallel to the representative crystal planes are still unknown. According to the density functional theory and Marcus theory, we focus on carrier mobility anisotropy by simulating the intermolecular electronic coupling integral V and the internal reorganization energy λ parallel to different low-index crystal planes. Results indicate that the electrons and holes of HC­(NH2)2PbI3 exhibit transport orientation consistency along the (101), (010), (111), and (001) crystal planes. However, inconsistency was observed along the (110) crystal planes (an angle of 65° between electron and hole movements). The electrons and holes in HC­(NH2)2SnI3 reflect transport orientation consistency along the (001) and (101) crystal planes, while inconsistency was observed along the (110) and (111) crystal planes (the angles fluctuate from 40 to 65° between the carrier movements). The carriers in CH3NH3SnI3 exhibit transport orientation consistency along the (110) and (101) crystal planes, while inconsistencies were observed along the (010), (001), and (111) crystal planes (the angles fluctuate from 45 to 65° between the carrier transport). This study emphasizes the theoretical guidance of controllable oriented fabrication for perovskites.